Structure Database (LMSD)

Common Name
Volubilinin
Systematic Name
Synonyms
LM ID
LMPK12050371
Status
Active
Exact Mass
Calculate m/z
476.131865
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BLIRHCSFBFMKSD-VLUWIMCESA-N
InChi (Click to copy)
InChI=1S/C23H24O11/c1-31-10-5-3-9(4-6-10)11-8-33-21-13(15(11)25)17(27)23(32-2)18(28)14(21)22-20(30)19(29)16(26)12(7-24)34-22/h3-6,8,12,16,19-20,22,24,26-30H,7H2,1-2H3/t12-,16-,19+,20-,22+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC=C(C3C=CC(OC)=CC=3)C(=O)C=2C(O)=C1OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 399.89
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.73
Molar Refractivity 119.72

Admin

Created at
-
Updated at
18th Oct 2021